11588139
  -OEChem-08092309332D

 38 39  0     1  0  0  0  0  0999 V2000
    8.7788   -0.0818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.5818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    1.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -0.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.5818    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1808   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    0.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    0.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -0.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -1.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -1.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    1.7103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    1.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928   -1.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -2.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5328   -1.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739    1.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    2.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7799   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7799    1.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11588139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABgAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgQEAAAACADF0gS+iZIYEACoADH3XACG0CAxAiAo2Dk4ZJgIIPLAkZGEIAhkhCDIyAadAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) 4-(2-pyridyldisulfanyl)pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-pyridinyldisulfanyl)pentanoic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)pentanoate

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 4-(pyridin-2-yldisulfanyl)pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-pyridyldisulfanyl)valeric acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O4S2/c1-10(21-22-11-4-2-3-9-15-11)5-8-14(19)20-16-12(17)6-7-13(16)18/h2-4,9-10H,5-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GTBCXYYVWHFQRS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
340.05514934

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)ON1C(=O)CCC1=O)SSC2=CC=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC(=O)ON1C(=O)CCC1=O)SSC2=CC=CC=N2

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.05514934

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  3
18  19  8
19  20  8
20  22  8
21  22  8
8  18  8
8  21  8

$$$$
